REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1vdy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGESY WRSRMIDAVT SDEDKVAPVY KLEEICDLLR SSHVSIVKEF DATA SEQUENCE SEFILKRLDN KSPIVKQKAL RLIKYAVGKS GSEFRREMQR NSVAVRNLFH DATA SEQUENCE YKGHPDPLKG DALNKAVRET AHETISAIFS EENGSGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.907 174.900 0.012 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 S N 1.675 117.384 115.700 0.015 0.000 2.563 2 S HA 0.496 4.981 4.470 0.024 0.000 0.284 2 S C -0.851 173.760 174.600 0.018 0.000 1.331 2 S CA 1.156 59.368 58.200 0.020 0.000 1.047 2 S CB 1.455 64.668 63.200 0.021 0.000 0.859 2 S HN 0.386 8.705 8.310 0.014 0.000 0.514 3 S N -0.216 115.498 115.700 0.023 0.000 2.543 3 S HA 0.378 4.858 4.470 0.018 0.000 0.274 3 S C -0.837 173.780 174.600 0.029 0.000 1.149 3 S CA -0.345 57.868 58.200 0.021 0.000 0.866 3 S CB 1.266 64.477 63.200 0.018 0.000 1.111 3 S HN 0.360 8.688 8.310 0.029 0.000 0.457 4 G N 2.415 111.231 108.800 0.026 0.000 2.621 4 G HA2 0.499 4.478 3.960 0.031 0.000 0.271 4 G HA3 0.499 4.474 3.960 0.025 0.000 0.271 4 G C -1.542 173.381 174.900 0.038 0.000 1.236 4 G CA -0.074 45.044 45.100 0.030 0.000 0.958 4 G HN 0.562 8.864 8.290 0.021 0.000 0.512 5 S N -2.875 112.851 115.700 0.043 0.000 2.703 5 S HA 0.059 4.557 4.470 0.046 0.000 0.273 5 S C 0.245 174.873 174.600 0.047 0.000 1.178 5 S CA -0.804 57.429 58.200 0.054 0.000 0.838 5 S CB 1.099 64.352 63.200 0.089 0.000 1.178 5 S HN -0.301 8.031 8.310 0.037 0.000 0.494 6 S N 0.224 115.956 115.700 0.054 0.000 2.474 6 S HA 0.070 4.561 4.470 0.036 0.000 0.235 6 S C 0.024 174.651 174.600 0.044 0.000 0.997 6 S CA 0.939 59.166 58.200 0.045 0.000 0.949 6 S CB 0.419 63.647 63.200 0.047 0.000 0.766 6 S HN 0.135 8.483 8.310 0.064 0.000 0.517 7 G N -0.120 108.707 108.800 0.047 0.000 2.347 7 G HA2 -0.093 3.878 3.960 0.019 0.000 0.303 7 G HA3 -0.093 3.888 3.960 0.035 0.000 0.303 7 G C -1.319 173.582 174.900 0.002 0.000 1.481 7 G CA -0.326 44.791 45.100 0.028 0.000 0.914 7 G HN -0.587 7.714 8.290 0.061 0.026 0.638 8 E N -1.791 118.387 120.200 -0.037 0.000 2.365 8 E HA -0.046 4.162 4.350 -0.235 0.000 0.188 8 E C 0.548 177.070 176.600 -0.131 0.000 1.102 8 E CA 0.426 56.750 56.400 -0.127 0.000 0.927 8 E CB -0.282 29.366 29.700 -0.086 0.000 1.073 8 E HN 0.368 8.718 8.360 -0.017 0.000 0.467 9 S N 0.398 116.084 115.700 -0.024 0.000 2.400 9 S HA -0.278 4.264 4.470 0.119 0.000 0.232 9 S C 1.668 176.237 174.600 -0.051 0.000 1.025 9 S CA 2.689 60.925 58.200 0.059 0.000 0.993 9 S CB -0.449 62.853 63.200 0.169 0.000 0.808 9 S HN 0.280 8.469 8.310 0.012 0.128 0.478 10 Y N 0.664 120.952 120.300 -0.020 0.000 2.200 10 Y HA -0.062 4.422 4.550 -0.110 0.000 0.290 10 Y C 1.249 177.119 175.900 -0.051 0.000 1.137 10 Y CA 0.975 59.034 58.100 -0.068 0.000 1.163 10 Y CB -1.626 36.800 38.460 -0.058 0.000 0.988 10 Y HN -0.455 7.798 8.280 -0.012 0.020 0.518 11 W N 0.150 121.127 121.300 -0.539 0.000 2.315 11 W HA -0.529 4.062 4.660 -0.115 0.000 0.323 11 W C 1.999 178.311 176.519 -0.344 0.000 1.233 11 W CA 3.159 60.290 57.345 -0.357 0.000 1.267 11 W CB 0.226 29.423 29.460 -0.439 0.000 1.160 11 W HN -0.752 7.021 8.180 -0.678 0.000 0.474 12 R N -3.841 116.501 120.500 -0.264 0.000 2.070 12 R HA -0.532 3.316 4.340 -0.820 0.000 0.233 12 R C 2.513 178.299 176.300 -0.858 0.000 1.137 12 R CA 3.657 59.322 56.100 -0.725 0.000 0.945 12 R CB -0.249 29.613 30.300 -0.731 0.000 0.845 12 R HN -0.793 7.342 8.270 -0.225 0.000 0.430 13 S N -1.163 113.842 115.700 -1.159 0.000 2.359 13 S HA -0.366 3.350 4.470 -1.257 0.000 0.224 13 S C 1.891 176.305 174.600 -0.310 0.000 1.035 13 S CA 3.524 61.139 58.200 -0.974 0.000 1.018 13 S CB -0.447 62.311 63.200 -0.737 0.000 0.876 13 S HN -0.304 7.345 8.310 -1.102 0.000 0.448 14 R N 1.593 122.019 120.500 -0.124 0.000 2.113 14 R HA -0.374 3.962 4.340 -0.006 0.000 0.244 14 R C 2.596 178.925 176.300 0.049 0.000 1.142 14 R CA 2.974 59.081 56.100 0.012 0.000 0.953 14 R CB -0.595 29.765 30.300 0.100 0.000 0.860 14 R HN 0.178 8.380 8.270 -0.114 0.000 0.438 15 M N -1.385 118.273 119.600 0.096 0.000 2.065 15 M HA -0.348 4.235 4.480 0.171 0.000 0.259 15 M C 2.124 178.490 176.300 0.111 0.000 1.071 15 M CA 2.474 57.872 55.300 0.163 0.000 1.109 15 M CB -0.773 32.007 32.600 0.301 0.000 1.313 15 M HN -0.875 7.454 8.290 0.076 0.007 0.408 16 I N -1.275 119.357 120.570 0.103 0.000 2.163 16 I HA -0.480 3.756 4.170 0.110 0.000 0.243 16 I C 2.686 178.836 176.117 0.055 0.000 1.085 16 I CA 2.727 64.088 61.300 0.102 0.000 1.347 16 I CB -1.627 36.465 38.000 0.153 0.000 1.044 16 I HN -0.687 7.561 8.210 0.065 0.000 0.408 17 D N 1.209 121.626 120.400 0.028 0.000 2.116 17 D HA -0.340 4.320 4.640 0.033 0.000 0.193 17 D C 2.693 179.002 176.300 0.015 0.000 0.998 17 D CA 3.747 57.759 54.000 0.021 0.000 0.836 17 D CB 0.183 40.986 40.800 0.005 0.000 0.951 17 D HN 0.339 8.708 8.370 -0.002 0.000 0.449 18 A N -1.180 121.648 122.820 0.015 0.000 1.972 18 A HA -0.142 4.178 4.320 0.001 0.000 0.219 18 A C 2.198 179.774 177.584 -0.015 0.000 1.169 18 A CA 2.723 54.764 52.037 0.005 0.000 0.635 18 A CB -0.117 18.895 19.000 0.019 0.000 0.810 18 A HN -0.092 8.072 8.150 0.023 0.000 0.446 19 V N -9.412 110.492 119.914 -0.016 0.000 3.573 19 V HA -0.076 3.996 4.120 -0.080 0.000 0.270 19 V C -0.023 176.053 176.094 -0.031 0.000 1.221 19 V CA 0.808 63.079 62.300 -0.048 0.000 1.163 19 V CB -0.438 31.347 31.823 -0.064 0.000 0.847 19 V HN -0.840 7.266 8.190 0.007 0.088 0.468 20 T N -4.578 109.971 114.554 -0.008 0.000 3.339 20 T HA 0.155 4.503 4.350 -0.005 0.000 0.292 20 T C 0.344 175.045 174.700 0.003 0.000 1.012 20 T CA -2.208 59.894 62.100 0.002 0.000 0.937 20 T CB 0.987 69.868 68.868 0.021 0.000 1.164 20 T HN -0.478 7.554 8.240 -0.000 0.207 0.509 21 S N 3.262 118.959 115.700 -0.005 0.000 2.566 21 S HA -0.138 4.333 4.470 0.002 0.000 0.280 21 S C 0.318 174.918 174.600 0.000 0.000 1.343 21 S CA 1.326 59.524 58.200 -0.002 0.000 1.036 21 S CB 0.699 63.894 63.200 -0.008 0.000 0.866 21 S HN -0.650 7.651 8.310 -0.014 0.000 0.526 22 D N -0.891 119.511 120.400 0.004 0.000 2.600 22 D HA -0.058 4.588 4.640 0.010 0.000 0.226 22 D C -0.758 175.546 176.300 0.006 0.000 1.119 22 D CA -0.346 53.659 54.000 0.007 0.000 1.051 22 D CB -1.773 39.032 40.800 0.009 0.000 1.106 22 D HN 0.258 8.630 8.370 0.003 0.000 0.491 23 E N 1.040 121.243 120.200 0.005 0.000 2.343 23 E HA 0.111 4.465 4.350 0.007 0.000 0.278 23 E C -1.334 175.269 176.600 0.005 0.000 0.910 23 E CA -0.878 55.524 56.400 0.004 0.000 0.757 23 E CB 3.207 32.906 29.700 -0.001 0.000 1.218 23 E HN -0.489 7.827 8.360 0.004 0.045 0.435 24 D N 3.203 123.608 120.400 0.009 0.000 2.277 24 D HA -0.195 4.454 4.640 0.015 0.000 0.208 24 D C 0.153 176.457 176.300 0.005 0.000 0.962 24 D CA 1.082 55.089 54.000 0.012 0.000 0.865 24 D CB 0.369 41.179 40.800 0.016 0.000 0.939 24 D HN 0.307 8.683 8.370 0.010 0.000 0.510 25 K N -0.095 120.305 120.400 -0.000 0.000 2.472 25 K HA -0.111 4.208 4.320 -0.002 0.000 0.280 25 K C 0.101 176.689 176.600 -0.019 0.000 1.028 25 K CA -0.087 56.196 56.287 -0.007 0.000 1.045 25 K CB 0.566 33.062 32.500 -0.007 0.000 0.902 25 K HN -0.660 7.554 8.250 0.001 0.037 0.478 26 V N 6.541 126.442 119.914 -0.022 0.000 2.617 26 V HA -0.180 3.921 4.120 -0.031 0.000 0.304 26 V C -0.843 175.207 176.094 -0.074 0.000 1.040 26 V CA 0.744 63.022 62.300 -0.038 0.000 1.149 26 V CB 1.330 33.136 31.823 -0.028 0.000 0.914 26 V HN 0.088 8.270 8.190 -0.013 0.000 0.487 27 A N 8.839 131.600 122.820 -0.097 0.000 2.540 27 A HA -0.014 4.221 4.320 -0.142 0.000 0.239 27 A C -1.642 175.805 177.584 -0.227 0.000 1.061 27 A CA -1.151 50.794 52.037 -0.153 0.000 0.758 27 A CB -0.755 18.157 19.000 -0.147 0.000 0.991 27 A HN 0.146 8.250 8.150 -0.078 0.000 0.502 28 P HA 0.045 4.300 4.420 -0.275 0.000 0.271 28 P C 0.481 177.481 177.300 -0.499 0.000 1.216 28 P CA -0.642 62.182 63.100 -0.459 0.000 0.771 28 P CB 0.982 32.174 31.700 -0.847 0.000 0.864 29 V N 2.685 122.411 119.914 -0.314 0.000 2.324 29 V HA -0.507 3.362 4.120 -0.417 0.000 0.250 29 V C 1.555 177.536 176.094 -0.188 0.000 1.060 29 V CA 4.323 66.468 62.300 -0.258 0.000 1.042 29 V CB -0.260 31.518 31.823 -0.076 0.000 0.650 29 V HN 0.212 8.281 8.190 -0.202 0.000 0.450 30 Y N -3.743 116.526 120.300 -0.052 0.000 2.193 30 Y HA -0.451 4.097 4.550 -0.004 0.000 0.285 30 Y C 1.293 177.176 175.900 -0.028 0.000 1.166 30 Y CA 1.560 59.647 58.100 -0.022 0.000 1.181 30 Y CB -1.807 36.649 38.460 -0.007 0.000 0.976 30 Y HN -0.056 8.232 8.280 0.014 0.000 0.520 31 K N -1.834 118.401 120.400 -0.275 0.000 2.155 31 K HA -0.313 4.044 4.320 0.061 0.000 0.203 31 K C 2.029 178.566 176.600 -0.105 0.000 1.052 31 K CA 2.465 58.676 56.287 -0.126 0.000 0.948 31 K CB -0.104 32.250 32.500 -0.244 0.000 0.728 31 K HN -0.712 7.041 8.250 -0.807 0.012 0.448 32 L N -0.913 120.182 121.223 -0.213 0.000 2.056 32 L HA -0.377 3.856 4.340 -0.179 0.000 0.207 32 L C 2.013 178.862 176.870 -0.034 0.000 1.078 32 L CA 2.888 57.588 54.840 -0.234 0.000 0.749 32 L CB -0.503 41.129 42.059 -0.711 0.000 0.901 32 L HN -0.264 7.653 8.230 -0.297 0.135 0.433 33 E N -1.317 118.902 120.200 0.032 0.000 2.085 33 E HA -0.407 4.061 4.350 0.198 0.000 0.194 33 E C 2.781 179.417 176.600 0.059 0.000 0.994 33 E CA 3.264 59.734 56.400 0.116 0.000 0.801 33 E CB -0.668 29.105 29.700 0.121 0.000 0.743 33 E HN -0.276 8.065 8.360 -0.031 0.000 0.453 34 E N -1.275 118.956 120.200 0.052 0.000 2.077 34 E HA -0.276 4.105 4.350 0.051 0.000 0.193 34 E C 2.479 179.075 176.600 -0.006 0.000 0.989 34 E CA 2.879 59.309 56.400 0.051 0.000 0.800 34 E CB -0.311 29.450 29.700 0.101 0.000 0.746 34 E HN -0.740 7.644 8.360 0.060 0.012 0.452 35 I N 0.195 120.737 120.570 -0.047 0.000 2.179 35 I HA -0.459 3.604 4.170 -0.178 0.000 0.242 35 I C 1.730 177.680 176.117 -0.279 0.000 1.088 35 I CA 3.901 65.087 61.300 -0.190 0.000 1.357 35 I CB -0.241 37.632 38.000 -0.212 0.000 1.051 35 I HN -0.833 7.278 8.210 -0.024 0.084 0.409 36 C N -1.535 117.671 119.300 -0.157 0.000 2.410 36 C HA -0.390 3.938 4.460 -0.221 0.000 0.281 36 C C 2.278 177.196 174.990 -0.121 0.000 1.318 36 C CA 4.451 63.386 59.018 -0.138 0.000 1.776 36 C CB -0.703 27.023 27.740 -0.024 0.000 1.942 36 C HN -0.260 7.928 8.230 -0.070 0.000 0.508 37 D N 0.667 121.017 120.400 -0.082 0.000 2.110 37 D HA -0.134 4.475 4.640 -0.051 0.000 0.202 37 D C 1.906 178.153 176.300 -0.088 0.000 0.975 37 D CA 3.359 57.324 54.000 -0.059 0.000 0.839 37 D CB 0.331 41.120 40.800 -0.018 0.000 0.996 37 D HN -0.632 7.550 8.370 -0.065 0.149 0.464 38 L N -0.277 120.881 121.223 -0.108 0.000 2.081 38 L HA -0.364 3.922 4.340 -0.089 0.000 0.212 38 L C 2.329 179.113 176.870 -0.143 0.000 1.080 38 L CA 3.201 57.973 54.840 -0.113 0.000 0.754 38 L CB -0.989 41.024 42.059 -0.076 0.000 0.893 38 L HN 0.095 8.269 8.230 -0.093 0.000 0.433 39 L N -2.679 118.367 121.223 -0.295 0.000 1.970 39 L HA -0.467 3.694 4.340 -0.299 0.000 0.212 39 L C 2.419 179.208 176.870 -0.135 0.000 1.071 39 L CA 3.944 58.596 54.840 -0.313 0.000 0.751 39 L CB -0.874 40.910 42.059 -0.459 0.000 0.889 39 L HN 0.541 8.546 8.230 -0.360 0.009 0.432 40 R N -3.820 116.614 120.500 -0.110 0.000 2.148 40 R HA -0.220 4.091 4.340 -0.048 0.000 0.223 40 R C 1.152 177.430 176.300 -0.036 0.000 1.088 40 R CA 2.145 58.209 56.100 -0.059 0.000 0.985 40 R CB -0.817 29.453 30.300 -0.050 0.000 0.880 40 R HN -0.564 7.627 8.270 -0.132 0.000 0.451 41 S N -1.108 114.567 115.700 -0.042 0.000 2.555 41 S HA -0.046 4.414 4.470 -0.017 0.000 0.230 41 S C -0.201 174.389 174.600 -0.017 0.000 0.978 41 S CA 0.822 59.005 58.200 -0.028 0.000 0.934 41 S CB 0.459 63.636 63.200 -0.039 0.000 0.766 41 S HN 0.045 8.220 8.310 -0.064 0.097 0.533 42 S N -0.783 114.914 115.700 -0.006 0.000 2.648 42 S HA 0.164 4.647 4.470 0.022 0.000 0.305 42 S C -2.003 172.644 174.600 0.078 0.000 1.094 42 S CA -0.657 57.560 58.200 0.029 0.000 0.983 42 S CB 2.746 65.970 63.200 0.039 0.000 1.101 42 S HN -0.885 7.243 8.310 -0.020 0.171 0.514 43 H N 2.188 121.256 119.070 -0.005 0.000 2.679 43 H HA -0.004 4.552 4.556 0.001 0.000 0.369 43 H C 1.541 176.883 175.328 0.024 0.000 1.178 43 H CA 0.970 57.020 56.048 0.004 0.000 1.419 43 H CB 1.564 31.325 29.762 -0.002 0.000 1.458 43 H HN 0.175 8.560 8.280 0.175 0.000 0.605 44 V N 3.936 123.514 119.914 -0.561 0.000 2.546 44 V HA -0.323 3.703 4.120 -0.157 0.000 0.254 44 V C 0.174 176.157 176.094 -0.185 0.000 1.076 44 V CA 2.112 64.201 62.300 -0.352 0.000 1.087 44 V CB 0.209 31.799 31.823 -0.388 0.000 0.674 44 V HN 0.513 8.110 8.190 -0.989 0.000 0.470 45 S N 0.987 116.608 115.700 -0.131 0.000 2.368 45 S HA -0.328 4.156 4.470 0.024 0.000 0.225 45 S C 2.207 176.850 174.600 0.073 0.000 1.030 45 S CA 3.432 61.665 58.200 0.054 0.000 0.999 45 S CB -0.384 62.934 63.200 0.196 0.000 0.844 45 S HN -0.621 7.514 8.310 -0.237 0.033 0.459 46 I N 1.853 122.481 120.570 0.095 0.000 2.252 46 I HA -0.331 3.876 4.170 0.061 0.000 0.245 46 I C 1.568 177.841 176.117 0.259 0.000 1.102 46 I CA 1.665 63.039 61.300 0.123 0.000 1.385 46 I CB -1.288 36.784 38.000 0.120 0.000 1.064 46 I HN -0.403 7.869 8.210 0.104 0.000 0.414 47 V N 0.431 120.470 119.914 0.207 0.000 2.407 47 V HA -0.641 3.660 4.120 0.302 0.000 0.248 47 V C 1.871 178.109 176.094 0.239 0.000 1.055 47 V CA 4.976 67.411 62.300 0.225 0.000 1.049 47 V CB -0.700 31.187 31.823 0.107 0.000 0.662 47 V HN -0.590 7.584 8.190 0.111 0.082 0.455 48 K N -0.077 120.407 120.400 0.140 0.000 2.002 48 K HA -0.363 4.023 4.320 0.110 0.000 0.209 48 K C 2.489 179.153 176.600 0.107 0.000 1.048 48 K CA 3.934 60.282 56.287 0.102 0.000 0.930 48 K CB -0.268 32.256 32.500 0.041 0.000 0.714 48 K HN -0.382 7.827 8.250 0.093 0.097 0.438 49 E N -0.809 119.449 120.200 0.097 0.000 2.085 49 E HA -0.323 3.992 4.350 -0.059 0.000 0.194 49 E C 2.490 179.203 176.600 0.188 0.000 0.994 49 E CA 3.091 59.529 56.400 0.062 0.000 0.801 49 E CB -0.206 29.550 29.700 0.093 0.000 0.743 49 E HN -0.518 7.900 8.360 0.097 0.000 0.453 50 F N -0.231 119.841 119.950 0.204 0.000 2.065 50 F HA -0.414 4.327 4.527 0.357 0.000 0.298 50 F C 2.162 178.083 175.800 0.201 0.000 1.112 50 F CA 4.334 62.460 58.000 0.210 0.000 1.212 50 F CB -0.300 38.709 39.000 0.014 0.000 0.975 50 F HN 0.426 8.828 8.300 0.347 0.106 0.476 51 S N -1.241 114.693 115.700 0.389 0.000 2.374 51 S HA -0.437 4.306 4.470 0.457 0.000 0.227 51 S C 2.078 176.770 174.600 0.153 0.000 1.037 51 S CA 4.149 62.544 58.200 0.325 0.000 1.024 51 S CB -0.404 62.955 63.200 0.266 0.000 0.861 51 S HN -0.407 8.137 8.310 0.390 0.000 0.456 52 E N 1.545 121.756 120.200 0.017 0.000 2.051 52 E HA -0.291 4.001 4.350 -0.097 0.000 0.192 52 E C 2.343 178.834 176.600 -0.182 0.000 0.991 52 E CA 2.889 59.193 56.400 -0.160 0.000 0.799 52 E CB -0.377 29.111 29.700 -0.353 0.000 0.748 52 E HN -0.686 7.603 8.360 0.026 0.087 0.449 53 F N -1.186 118.794 119.950 0.050 0.000 2.171 53 F HA -0.287 4.254 4.527 0.024 0.000 0.300 53 F C 2.558 178.398 175.800 0.065 0.000 1.090 53 F CA 3.524 61.548 58.000 0.041 0.000 1.293 53 F CB -0.398 38.611 39.000 0.015 0.000 1.013 53 F HN -0.447 7.781 8.300 -0.121 0.000 0.486 54 I N -1.155 119.572 120.570 0.262 0.000 2.179 54 I HA -0.562 3.721 4.170 0.189 0.000 0.242 54 I C 2.159 178.348 176.117 0.119 0.000 1.088 54 I CA 4.169 65.588 61.300 0.198 0.000 1.357 54 I CB -0.198 37.948 38.000 0.244 0.000 1.051 54 I HN -0.178 8.109 8.210 0.290 0.097 0.409 55 L N -1.180 120.092 121.223 0.083 0.000 2.083 55 L HA -0.447 3.908 4.340 0.025 0.000 0.209 55 L C 2.295 179.175 176.870 0.016 0.000 1.083 55 L CA 3.114 57.972 54.840 0.030 0.000 0.752 55 L CB -0.813 41.248 42.059 0.004 0.000 0.899 55 L HN -0.246 8.041 8.230 0.095 0.000 0.433 56 K N -2.221 118.194 120.400 0.025 0.000 2.360 56 K HA -0.289 4.033 4.320 0.004 0.000 0.201 56 K C 1.861 178.485 176.600 0.040 0.000 1.046 56 K CA 2.281 58.585 56.287 0.028 0.000 0.940 56 K CB -0.798 31.732 32.500 0.051 0.000 0.748 56 K HN -0.237 7.954 8.250 0.027 0.076 0.465 57 R N -3.314 117.215 120.500 0.049 0.000 2.153 57 R HA -0.075 4.286 4.340 0.034 0.000 0.218 57 R C 2.326 178.620 176.300 -0.010 0.000 1.072 57 R CA 0.249 56.368 56.100 0.032 0.000 0.990 57 R CB -0.595 29.733 30.300 0.047 0.000 0.889 57 R HN -0.459 7.682 8.270 0.066 0.168 0.452 58 L N 0.134 121.342 121.223 -0.026 0.000 2.131 58 L HA -0.267 4.010 4.340 -0.105 0.000 0.210 58 L C 0.939 177.760 176.870 -0.082 0.000 1.092 58 L CA 3.185 57.980 54.840 -0.075 0.000 0.759 58 L CB -1.395 40.620 42.059 -0.073 0.000 0.903 58 L HN -0.218 7.905 8.230 -0.007 0.103 0.435 59 D N -2.646 117.728 120.400 -0.044 0.000 2.269 59 D HA -0.232 4.385 4.640 -0.038 0.000 0.208 59 D C 0.271 176.557 176.300 -0.023 0.000 0.963 59 D CA 1.460 55.441 54.000 -0.031 0.000 0.864 59 D CB 0.133 40.924 40.800 -0.014 0.000 0.936 59 D HN -0.548 7.780 8.370 -0.027 0.026 0.505 60 N N 1.767 120.455 118.700 -0.019 0.000 2.411 60 N HA -0.164 4.577 4.740 0.002 0.000 0.265 60 N C 1.163 176.666 175.510 -0.012 0.000 1.266 60 N CA 0.749 53.794 53.050 -0.008 0.000 0.889 60 N CB 0.459 38.945 38.487 -0.002 0.000 1.069 60 N HN -0.564 7.664 8.380 -0.019 0.141 0.476 61 K N 4.927 125.330 120.400 0.006 0.000 2.218 61 K HA -0.384 3.954 4.320 0.030 0.000 0.205 61 K C 0.354 176.984 176.600 0.050 0.000 1.046 61 K CA 1.875 58.178 56.287 0.026 0.000 0.933 61 K CB -0.141 32.373 32.500 0.023 0.000 0.728 61 K HN 0.410 8.664 8.250 0.007 0.000 0.454 62 S N -1.052 114.670 115.700 0.037 0.000 2.549 62 S HA -0.011 4.501 4.470 0.070 0.000 0.283 62 S C -0.227 174.415 174.600 0.070 0.000 1.320 62 S CA -2.280 55.953 58.200 0.055 0.000 1.058 62 S CB 0.656 63.876 63.200 0.035 0.000 0.882 62 S HN -0.522 8.094 8.310 0.021 -0.292 0.498 63 P HA -0.028 4.524 4.420 0.220 0.000 0.214 63 P C 1.166 178.520 177.300 0.090 0.000 1.162 63 P CA 1.849 65.066 63.100 0.195 0.000 0.874 63 P CB 0.672 32.529 31.700 0.263 0.000 0.784 64 I N -2.812 117.801 120.570 0.072 0.000 2.087 64 I HA -0.482 3.719 4.170 0.052 0.000 0.240 64 I C 2.182 178.312 176.117 0.021 0.000 1.054 64 I CA 3.513 64.840 61.300 0.045 0.000 1.311 64 I CB -0.639 37.383 38.000 0.037 0.000 1.024 64 I HN -0.507 7.750 8.210 0.080 0.000 0.402 65 V N -1.490 118.431 119.914 0.012 0.000 2.317 65 V HA -0.492 3.631 4.120 0.005 0.000 0.251 65 V C 1.641 177.726 176.094 -0.015 0.000 1.065 65 V CA 4.735 67.036 62.300 0.001 0.000 1.049 65 V CB -0.585 31.240 31.823 0.003 0.000 0.651 65 V HN -0.461 7.741 8.190 0.020 0.000 0.450 66 K N -1.443 118.929 120.400 -0.046 0.000 1.985 66 K HA -0.420 3.855 4.320 -0.074 0.000 0.210 66 K C 2.323 178.899 176.600 -0.040 0.000 1.047 66 K CA 3.307 59.543 56.287 -0.085 0.000 0.932 66 K CB -0.766 31.604 32.500 -0.216 0.000 0.716 66 K HN -0.746 7.473 8.250 -0.048 0.003 0.439 67 Q N -0.633 119.160 119.800 -0.012 0.000 2.112 67 Q HA -0.346 4.007 4.340 0.022 0.000 0.206 67 Q C 2.064 178.074 176.000 0.017 0.000 0.987 67 Q CA 3.060 58.874 55.803 0.018 0.000 0.858 67 Q CB -0.381 28.382 28.738 0.042 0.000 0.905 67 Q HN -0.554 7.712 8.270 -0.007 0.000 0.420 68 K N -2.450 117.956 120.400 0.009 0.000 2.063 68 K HA -0.346 3.972 4.320 -0.003 0.000 0.208 68 K C 2.055 178.662 176.600 0.011 0.000 1.048 68 K CA 3.092 59.380 56.287 0.002 0.000 0.928 68 K CB -0.599 31.898 32.500 -0.005 0.000 0.713 68 K HN 0.070 8.319 8.250 0.007 0.006 0.442 69 A N 0.143 122.974 122.820 0.018 0.000 1.873 69 A HA -0.291 4.057 4.320 0.048 0.000 0.215 69 A C 1.743 179.357 177.584 0.050 0.000 1.186 69 A CA 3.045 55.105 52.037 0.038 0.000 0.616 69 A CB -0.735 18.286 19.000 0.035 0.000 0.823 69 A HN -0.635 7.437 8.150 0.009 0.084 0.442 70 L N -1.330 119.914 121.223 0.036 0.000 1.997 70 L HA -0.384 3.986 4.340 0.050 0.000 0.216 70 L C 2.883 179.797 176.870 0.074 0.000 1.074 70 L CA 3.127 57.996 54.840 0.049 0.000 0.763 70 L CB -1.776 40.307 42.059 0.040 0.000 0.890 70 L HN 0.045 8.227 8.230 0.016 0.057 0.434 71 R N -1.685 118.855 120.500 0.066 0.000 2.075 71 R HA -0.274 4.127 4.340 0.101 0.000 0.232 71 R C 2.542 178.908 176.300 0.110 0.000 1.126 71 R CA 2.575 58.724 56.100 0.082 0.000 0.963 71 R CB -0.400 29.931 30.300 0.051 0.000 0.858 71 R HN -0.120 8.179 8.270 0.048 0.000 0.435 72 L N 0.696 121.966 121.223 0.077 0.000 2.017 72 L HA -0.326 4.066 4.340 0.086 0.000 0.208 72 L C 1.533 178.503 176.870 0.165 0.000 1.073 72 L CA 3.161 58.054 54.840 0.090 0.000 0.745 72 L CB -0.257 41.824 42.059 0.037 0.000 0.894 72 L HN -0.539 7.650 8.230 0.050 0.071 0.432 73 I N -1.802 118.875 120.570 0.177 0.000 2.113 73 I HA -0.649 3.770 4.170 0.415 0.000 0.242 73 I C 1.940 178.198 176.117 0.235 0.000 1.064 73 I CA 4.678 66.130 61.300 0.253 0.000 1.320 73 I CB -0.328 37.768 38.000 0.161 0.000 1.028 73 I HN 0.512 8.803 8.210 0.135 0.000 0.406 74 K N -2.400 118.100 120.400 0.167 0.000 2.228 74 K HA -0.287 4.096 4.320 0.106 0.000 0.202 74 K C 1.184 177.869 176.600 0.143 0.000 1.051 74 K CA 2.597 58.965 56.287 0.134 0.000 0.960 74 K CB -0.201 32.365 32.500 0.111 0.000 0.743 74 K HN -0.688 7.651 8.250 0.149 0.000 0.458 75 Y N 0.414 120.746 120.300 0.053 0.000 2.220 75 Y HA -0.392 4.172 4.550 0.025 0.000 0.291 75 Y C 1.243 177.156 175.900 0.021 0.000 1.129 75 Y CA 3.010 61.126 58.100 0.026 0.000 1.161 75 Y CB 0.793 39.255 38.460 0.004 0.000 0.997 75 Y HN -0.369 7.984 8.280 0.280 0.095 0.522 76 A N -0.672 122.277 122.820 0.215 0.000 1.855 76 A HA -0.158 4.187 4.320 0.042 0.000 0.215 76 A C 0.491 178.159 177.584 0.139 0.000 1.191 76 A CA 1.976 54.067 52.037 0.089 0.000 0.613 76 A CB 0.083 19.030 19.000 -0.087 0.000 0.829 76 A HN 0.550 8.754 8.150 0.275 0.110 0.442 77 V N -2.042 118.049 119.914 0.295 0.000 2.963 77 V HA -0.416 3.890 4.120 0.310 0.000 0.306 77 V C 0.568 176.684 176.094 0.036 0.000 1.077 77 V CA 1.863 64.283 62.300 0.200 0.000 1.124 77 V CB 0.499 32.354 31.823 0.054 0.000 0.987 77 V HN -0.562 7.829 8.190 0.336 0.000 0.487 78 G N 4.032 112.832 108.800 -0.000 0.000 2.179 78 G HA2 -0.322 3.616 3.960 -0.037 0.000 0.260 78 G HA3 -0.322 3.608 3.960 -0.050 0.000 0.260 78 G C -0.998 173.866 174.900 -0.060 0.000 0.977 78 G CA 0.965 46.042 45.100 -0.039 0.000 0.641 78 G HN 0.685 8.981 8.290 0.010 0.000 0.533 79 K N -3.093 117.273 120.400 -0.055 0.000 2.929 79 K HA 0.160 4.441 4.320 -0.065 0.000 0.188 79 K C 1.150 177.718 176.600 -0.054 0.000 1.654 79 K CA -0.210 56.032 56.287 -0.075 0.000 1.349 79 K CB 0.804 33.220 32.500 -0.140 0.000 1.879 79 K HN -0.650 7.534 8.250 -0.018 0.055 0.626 80 S N 1.977 117.650 115.700 -0.045 0.000 2.442 80 S HA -0.206 4.206 4.470 -0.097 0.000 0.236 80 S C -0.458 174.122 174.600 -0.034 0.000 1.007 80 S CA 3.022 61.181 58.200 -0.068 0.000 0.965 80 S CB 0.861 63.987 63.200 -0.123 0.000 0.773 80 S HN -0.146 8.144 8.310 -0.034 0.000 0.504 81 G N -3.553 105.251 108.800 0.007 0.000 2.339 81 G HA2 -0.118 3.837 3.960 -0.009 0.000 0.381 81 G HA3 -0.118 3.843 3.960 0.001 0.000 0.381 81 G C -0.731 174.183 174.900 0.023 0.000 1.400 81 G CA -0.519 44.586 45.100 0.007 0.000 1.002 81 G HN -0.534 7.717 8.290 0.017 0.049 0.633 82 S N 2.056 117.754 115.700 -0.003 0.000 2.461 82 S HA -0.212 4.237 4.470 -0.034 0.000 0.228 82 S C 1.165 175.749 174.600 -0.027 0.000 1.005 82 S CA 2.809 60.995 58.200 -0.023 0.000 0.942 82 S CB 0.111 63.293 63.200 -0.031 0.000 0.776 82 S HN 0.372 8.676 8.310 -0.009 0.000 0.514 83 E N 2.601 122.799 120.200 -0.002 0.000 2.031 83 E HA -0.311 4.022 4.350 -0.029 0.000 0.193 83 E C 1.735 178.350 176.600 0.025 0.000 0.994 83 E CA 3.348 59.747 56.400 -0.002 0.000 0.800 83 E CB -0.656 29.043 29.700 -0.002 0.000 0.752 83 E HN 0.203 8.541 8.360 0.003 0.025 0.447 84 F N -0.102 119.804 119.950 -0.073 0.000 2.202 84 F HA -0.196 4.299 4.527 -0.053 0.000 0.301 84 F C 1.795 177.543 175.800 -0.086 0.000 1.082 84 F CA 2.339 60.296 58.000 -0.071 0.000 1.313 84 F CB 0.022 38.972 39.000 -0.084 0.000 1.024 84 F HN -0.075 8.337 8.300 0.185 0.000 0.495 85 R N -0.189 120.151 120.500 -0.267 0.000 2.075 85 R HA -0.538 3.480 4.340 -0.538 0.000 0.230 85 R C 1.857 177.938 176.300 -0.365 0.000 1.140 85 R CA 3.887 59.765 56.100 -0.370 0.000 0.928 85 R CB 0.051 30.224 30.300 -0.211 0.000 0.834 85 R HN -0.634 7.462 8.270 -0.083 0.124 0.429 86 R N -2.796 117.568 120.500 -0.227 0.000 2.096 86 R HA -0.351 3.865 4.340 -0.207 0.000 0.240 86 R C 2.830 179.015 176.300 -0.191 0.000 1.139 86 R CA 2.726 58.715 56.100 -0.185 0.000 0.952 86 R CB -1.163 29.073 30.300 -0.107 0.000 0.854 86 R HN -0.298 7.873 8.270 -0.165 0.000 0.436 87 E N -0.649 119.447 120.200 -0.173 0.000 2.110 87 E HA -0.255 4.039 4.350 -0.092 0.000 0.193 87 E C 2.354 178.831 176.600 -0.207 0.000 0.988 87 E CA 1.984 58.305 56.400 -0.132 0.000 0.804 87 E CB -0.723 28.952 29.700 -0.043 0.000 0.745 87 E HN -0.245 8.024 8.360 -0.151 0.000 0.458 88 M N -0.533 118.822 119.600 -0.410 0.000 2.159 88 M HA -0.319 3.984 4.480 -0.295 0.000 0.263 88 M C 2.452 178.561 176.300 -0.318 0.000 1.063 88 M CA 2.548 57.579 55.300 -0.449 0.000 1.110 88 M CB -0.015 32.068 32.600 -0.862 0.000 1.374 88 M HN -0.176 7.784 8.290 -0.550 0.000 0.411 89 Q N -1.215 118.358 119.800 -0.378 0.000 2.096 89 Q HA -0.430 3.643 4.340 -0.445 0.000 0.204 89 Q C 2.472 178.439 176.000 -0.055 0.000 0.982 89 Q CA 3.277 58.878 55.803 -0.336 0.000 0.850 89 Q CB -0.601 27.870 28.738 -0.445 0.000 0.901 89 Q HN 0.050 8.062 8.270 -0.429 0.000 0.422 90 R N -4.027 116.431 120.500 -0.070 0.000 2.159 90 R HA -0.218 4.129 4.340 0.010 0.000 0.237 90 R C 1.292 177.586 176.300 -0.010 0.000 1.131 90 R CA 2.871 58.958 56.100 -0.021 0.000 0.982 90 R CB -0.091 30.188 30.300 -0.036 0.000 0.868 90 R HN -0.688 7.508 8.270 -0.123 0.000 0.453 91 N N -2.519 116.163 118.700 -0.030 0.000 2.235 91 N HA 0.262 4.993 4.740 -0.014 0.000 0.231 91 N C 0.103 175.603 175.510 -0.016 0.000 1.177 91 N CA -0.018 53.019 53.050 -0.022 0.000 0.874 91 N CB 1.427 39.898 38.487 -0.027 0.000 1.097 91 N HN -0.622 7.580 8.380 -0.065 0.139 0.518 92 S N 1.327 117.035 115.700 0.014 0.000 2.547 92 S HA -0.216 4.257 4.470 0.005 0.000 0.235 92 S C 0.920 175.525 174.600 0.008 0.000 0.980 92 S CA 3.252 61.481 58.200 0.048 0.000 0.941 92 S CB 0.157 63.478 63.200 0.202 0.000 0.763 92 S HN -0.340 7.816 8.310 0.033 0.174 0.532 93 V N 2.293 122.199 119.914 -0.013 0.000 2.380 93 V HA -0.408 3.672 4.120 -0.067 0.000 0.251 93 V C 0.574 176.609 176.094 -0.098 0.000 1.063 93 V CA 2.862 65.129 62.300 -0.054 0.000 1.055 93 V CB -0.258 31.545 31.823 -0.033 0.000 0.657 93 V HN -0.214 7.918 8.190 0.003 0.059 0.455 94 A N -1.715 121.058 122.820 -0.079 0.000 1.908 94 A HA -0.289 3.978 4.320 -0.089 0.000 0.218 94 A C 1.125 178.621 177.584 -0.147 0.000 1.181 94 A CA 3.082 55.062 52.037 -0.094 0.000 0.627 94 A CB -0.746 18.216 19.000 -0.064 0.000 0.818 94 A HN -0.565 7.537 8.150 -0.052 0.016 0.445 95 V N -3.114 116.706 119.914 -0.156 0.000 2.323 95 V HA -0.482 3.529 4.120 -0.182 0.000 0.244 95 V C 2.404 178.189 176.094 -0.515 0.000 1.041 95 V CA 3.507 65.676 62.300 -0.219 0.000 1.025 95 V CB -0.026 31.732 31.823 -0.110 0.000 0.656 95 V HN -0.713 7.306 8.190 -0.108 0.106 0.451 96 R N -0.295 119.831 120.500 -0.623 0.000 2.120 96 R HA -0.337 2.329 4.340 -2.791 0.000 0.234 96 R C 2.773 178.572 176.300 -0.834 0.000 1.123 96 R CA 3.475 58.840 56.100 -1.225 0.000 0.975 96 R CB -0.547 29.415 30.300 -0.564 0.000 0.866 96 R HN -0.433 7.624 8.270 -0.355 0.000 0.446 97 N N -1.380 117.107 118.700 -0.356 0.000 2.519 97 N HA -0.213 4.532 4.740 0.009 0.000 0.186 97 N C 0.179 175.682 175.510 -0.013 0.000 1.062 97 N CA 2.322 55.315 53.050 -0.094 0.000 0.910 97 N CB -0.405 38.044 38.487 -0.063 0.000 0.958 97 N HN -0.026 8.142 8.380 -0.315 0.023 0.445 98 L N -3.600 117.537 121.223 -0.143 0.000 2.616 98 L HA 0.025 4.419 4.340 0.090 0.000 0.229 98 L C 1.899 178.864 176.870 0.159 0.000 1.110 98 L CA 0.189 55.029 54.840 -0.000 0.000 0.884 98 L CB 0.142 42.147 42.059 -0.091 0.000 1.115 98 L HN -0.436 7.385 8.230 -0.362 0.191 0.481 99 F N -1.585 118.403 119.950 0.063 0.000 2.250 99 F HA -0.233 4.193 4.527 -0.168 0.000 0.301 99 F C 0.516 176.467 175.800 0.252 0.000 1.077 99 F CA 0.873 58.912 58.000 0.065 0.000 1.348 99 F CB -1.009 38.058 39.000 0.113 0.000 1.040 99 F HN -0.427 7.677 8.300 -0.141 0.111 0.509 100 H N -7.521 111.714 119.070 0.276 0.000 2.512 100 H HA 0.147 4.807 4.556 0.173 0.000 0.276 100 H C -0.884 174.538 175.328 0.157 0.000 1.126 100 H CA -2.892 53.268 56.048 0.186 0.000 1.060 100 H CB -0.413 29.438 29.762 0.147 0.000 1.646 100 H HN -0.520 8.091 8.280 0.604 0.031 0.571 101 Y N 4.333 124.570 120.300 -0.104 0.000 2.644 101 Y HA -0.178 4.200 4.550 -0.287 0.000 0.354 101 Y C -1.113 174.747 175.900 -0.066 0.000 1.166 101 Y CA -0.157 57.853 58.100 -0.151 0.000 1.591 101 Y CB -0.912 37.501 38.460 -0.078 0.000 1.346 101 Y HN -0.425 7.840 8.280 0.251 0.165 0.497 102 K N 5.253 125.378 120.400 -0.459 0.000 2.305 102 K HA -0.017 4.110 4.320 -0.321 0.000 0.199 102 K C 0.403 176.649 176.600 -0.590 0.000 1.047 102 K CA 0.309 56.354 56.287 -0.403 0.000 0.976 102 K CB 0.887 33.271 32.500 -0.193 0.000 0.765 102 K HN -0.564 7.471 8.250 -0.359 0.000 0.474 103 G N 0.623 108.941 108.800 -0.804 0.000 2.622 103 G HA2 -0.422 3.376 3.960 -0.271 0.000 0.307 103 G HA3 -0.422 3.145 3.960 -0.656 0.000 0.307 103 G C -0.820 174.000 174.900 -0.133 0.000 1.226 103 G CA 0.746 45.539 45.100 -0.512 0.000 0.997 103 G HN -0.152 7.644 8.290 -0.775 0.029 0.551 104 H N 1.902 120.877 119.070 -0.158 0.000 2.851 104 H HA 0.339 4.845 4.556 -0.084 0.000 0.372 104 H C -2.208 173.076 175.328 -0.072 0.000 1.158 104 H CA -2.843 53.154 56.048 -0.085 0.000 1.159 104 H CB 2.569 32.307 29.762 -0.039 0.000 1.757 104 H HN -0.021 8.254 8.280 -0.008 0.000 0.546 105 P HA 0.036 4.359 4.420 -0.162 0.000 0.268 105 P C -1.429 175.792 177.300 -0.133 0.000 1.282 105 P CA -0.066 62.862 63.100 -0.286 0.000 0.880 105 P CB 0.191 31.704 31.700 -0.312 0.000 0.971 106 D N 5.391 125.801 120.400 0.017 0.000 2.487 106 D HA -0.059 4.694 4.640 0.188 0.000 0.243 106 D C 0.564 176.893 176.300 0.048 0.000 1.154 106 D CA -0.296 53.758 54.000 0.090 0.000 0.876 106 D CB 0.784 41.625 40.800 0.067 0.000 1.161 106 D HN -0.306 8.062 8.370 -0.002 0.000 0.478 107 P HA -0.148 4.287 4.420 0.025 0.000 0.218 107 P C -0.088 177.227 177.300 0.026 0.000 1.148 107 P CA 1.851 64.977 63.100 0.043 0.000 0.822 107 P CB -0.077 31.659 31.700 0.060 0.000 0.784 108 L N -2.811 118.430 121.223 0.030 0.000 1.960 108 L HA -0.057 4.294 4.340 0.019 0.000 0.209 108 L C 1.546 178.426 176.870 0.017 0.000 1.090 108 L CA 1.659 56.512 54.840 0.022 0.000 0.759 108 L CB -0.639 41.434 42.059 0.024 0.000 0.892 108 L HN -0.636 7.591 8.230 0.041 0.027 0.436 109 K N -1.531 118.880 120.400 0.019 0.000 2.283 109 K HA -0.109 4.219 4.320 0.013 0.000 0.202 109 K C 0.602 177.205 176.600 0.006 0.000 1.048 109 K CA 0.119 56.415 56.287 0.014 0.000 0.948 109 K CB 0.081 32.593 32.500 0.020 0.000 0.742 109 K HN -0.250 8.015 8.250 0.025 0.000 0.458 110 G N 1.031 109.830 108.800 -0.002 0.000 2.689 110 G HA2 -0.337 3.662 3.960 -0.029 0.000 0.273 110 G HA3 -0.337 3.614 3.960 -0.015 0.000 0.273 110 G C -0.752 174.133 174.900 -0.025 0.000 1.062 110 G CA -0.065 45.024 45.100 -0.018 0.000 1.279 110 G HN -0.176 8.089 8.290 0.004 0.027 0.547 111 D N -5.119 115.257 120.400 -0.040 0.000 2.782 111 D HA -0.561 4.045 4.640 -0.057 0.000 0.231 111 D C -0.312 175.973 176.300 -0.024 0.000 1.163 111 D CA 1.657 55.626 54.000 -0.051 0.000 0.680 111 D CB -1.129 39.622 40.800 -0.082 0.000 1.062 111 D HN -0.326 8.095 8.370 -0.045 -0.078 0.425 112 A N -1.122 121.697 122.820 -0.002 0.000 1.887 112 A HA -0.162 4.166 4.320 0.013 0.000 0.210 112 A C 1.787 179.391 177.584 0.034 0.000 1.221 112 A CA 1.823 53.869 52.037 0.015 0.000 0.635 112 A CB 0.325 19.334 19.000 0.016 0.000 0.881 112 A HN 0.127 8.222 8.150 -0.001 0.054 0.456 113 L N -1.057 120.191 121.223 0.042 0.000 2.081 113 L HA -0.401 3.977 4.340 0.062 0.000 0.212 113 L C 1.825 178.757 176.870 0.104 0.000 1.080 113 L CA 2.784 57.664 54.840 0.066 0.000 0.754 113 L CB -0.582 41.518 42.059 0.069 0.000 0.893 113 L HN -0.050 8.200 8.230 0.034 0.000 0.433 114 N N -3.729 115.023 118.700 0.087 0.000 2.331 114 N HA -0.297 4.642 4.740 0.331 0.000 0.180 114 N C 1.558 177.142 175.510 0.123 0.000 1.019 114 N CA 2.266 55.387 53.050 0.118 0.000 0.881 114 N CB -0.709 37.691 38.487 -0.146 0.000 0.972 114 N HN -0.130 8.249 8.380 0.041 0.025 0.435 115 K N 1.142 121.587 120.400 0.075 0.000 1.991 115 K HA -0.363 4.011 4.320 0.090 0.000 0.212 115 K C 1.772 178.449 176.600 0.128 0.000 1.049 115 K CA 3.382 59.722 56.287 0.089 0.000 0.932 115 K CB -0.225 32.311 32.500 0.061 0.000 0.717 115 K HN -0.191 7.970 8.250 0.050 0.119 0.441 116 A N -1.151 121.735 122.820 0.110 0.000 1.929 116 A HA -0.290 4.273 4.320 0.097 -0.184 0.221 116 A C 2.114 179.772 177.584 0.123 0.000 1.211 116 A CA 3.061 55.161 52.037 0.105 0.000 0.657 116 A CB -0.910 18.140 19.000 0.083 0.000 0.827 116 A HN -0.632 7.571 8.150 0.089 0.000 0.462 117 V N -1.038 118.967 119.914 0.152 0.000 2.261 117 V HA -0.516 3.650 4.120 0.076 0.000 0.246 117 V C 1.833 178.011 176.094 0.141 0.000 1.047 117 V CA 4.939 67.318 62.300 0.132 0.000 1.015 117 V CB -0.527 31.403 31.823 0.178 0.000 0.642 117 V HN -0.498 7.787 8.190 0.179 0.012 0.446 118 R N -0.503 120.128 120.500 0.218 0.000 2.073 118 R HA -0.305 4.264 4.340 0.178 -0.121 0.234 118 R C 2.258 178.702 176.300 0.240 0.000 1.134 118 R CA 2.862 59.097 56.100 0.225 0.000 0.952 118 R CB -0.870 29.591 30.300 0.269 0.000 0.850 118 R HN -0.348 7.997 8.270 0.256 0.079 0.433 119 E N -1.229 119.122 120.200 0.252 0.000 2.023 119 E HA -0.320 4.267 4.350 0.395 0.000 0.196 119 E C 2.518 179.274 176.600 0.260 0.000 1.003 119 E CA 3.085 59.654 56.400 0.282 0.000 0.809 119 E CB -0.241 29.559 29.700 0.167 0.000 0.755 119 E HN 0.191 8.563 8.360 0.205 0.111 0.449 120 T N 1.599 116.253 114.554 0.166 0.000 2.759 120 T HA -0.404 4.173 4.350 0.139 -0.144 0.269 120 T C 1.692 176.472 174.700 0.133 0.000 1.042 120 T CA 3.684 65.865 62.100 0.135 0.000 1.140 120 T CB -0.203 68.723 68.868 0.097 0.000 0.864 120 T HN -0.229 8.098 8.240 0.145 0.000 0.455 121 A N 0.687 123.564 122.820 0.095 0.000 1.948 121 A HA -0.376 3.974 4.320 0.050 0.000 0.220 121 A C 1.891 179.581 177.584 0.177 0.000 1.177 121 A CA 3.103 55.174 52.037 0.057 0.000 0.636 121 A CB -1.066 17.910 19.000 -0.041 0.000 0.815 121 A HN -0.183 8.015 8.150 0.092 0.007 0.449 122 H N -2.301 116.976 119.070 0.344 0.000 2.321 122 H HA -0.309 4.475 4.556 0.380 0.000 0.300 122 H C 2.903 178.335 175.328 0.175 0.000 1.087 122 H CA 3.989 60.183 56.048 0.244 0.000 1.319 122 H CB -0.215 29.570 29.762 0.038 0.000 1.379 122 H HN -0.477 7.843 8.280 0.092 0.016 0.501 123 E N -0.752 119.598 120.200 0.250 0.000 2.110 123 E HA -0.326 4.113 4.350 0.148 0.000 0.193 123 E C 2.620 179.310 176.600 0.151 0.000 0.988 123 E CA 2.716 59.217 56.400 0.167 0.000 0.804 123 E CB -0.239 29.543 29.700 0.137 0.000 0.745 123 E HN -0.643 7.878 8.360 0.268 0.000 0.458 124 T N 1.816 116.461 114.554 0.153 0.000 2.708 124 T HA -0.302 4.113 4.350 0.108 0.000 0.266 124 T C 1.566 176.356 174.700 0.150 0.000 1.037 124 T CA 4.723 66.899 62.100 0.126 0.000 1.146 124 T CB -0.212 68.716 68.868 0.099 0.000 0.865 124 T HN 0.166 8.412 8.240 0.162 0.091 0.435 125 I N 1.205 121.908 120.570 0.222 0.000 2.226 125 I HA -0.347 4.031 4.170 0.346 0.000 0.245 125 I C 1.592 177.895 176.117 0.309 0.000 1.100 125 I CA 2.523 64.015 61.300 0.320 0.000 1.374 125 I CB -1.339 36.890 38.000 0.382 0.000 1.057 125 I HN -0.048 8.310 8.210 0.246 0.000 0.413 126 S N -1.709 114.122 115.700 0.219 0.000 2.440 126 S HA -0.402 4.176 4.470 0.180 0.000 0.238 126 S C 0.808 175.482 174.600 0.123 0.000 1.010 126 S CA 2.987 61.285 58.200 0.164 0.000 0.972 126 S CB -0.362 62.912 63.200 0.124 0.000 0.774 126 S HN -0.389 8.050 8.310 0.215 0.000 0.501 127 A N 0.630 123.509 122.820 0.097 0.000 1.911 127 A HA -0.134 4.204 4.320 0.030 0.000 0.212 127 A C 2.306 179.870 177.584 -0.034 0.000 1.189 127 A CA 2.204 54.264 52.037 0.037 0.000 0.639 127 A CB -0.180 18.846 19.000 0.043 0.000 0.839 127 A HN -0.527 7.512 8.150 0.120 0.182 0.449 128 I N -1.089 119.437 120.570 -0.072 0.000 2.179 128 I HA -0.378 3.583 4.170 -0.350 0.000 0.242 128 I C 1.212 177.027 176.117 -0.503 0.000 1.088 128 I CA 3.757 64.854 61.300 -0.339 0.000 1.357 128 I CB 0.498 38.260 38.000 -0.396 0.000 1.051 128 I HN -0.246 7.979 8.210 0.024 0.000 0.409 129 F N -3.934 116.005 119.950 -0.018 0.000 2.987 129 F HA 0.170 4.684 4.527 -0.022 0.000 0.302 129 F C -0.175 175.624 175.800 -0.002 0.000 1.221 129 F CA -1.232 56.762 58.000 -0.010 0.000 1.307 129 F CB -0.969 38.035 39.000 0.006 0.000 1.108 129 F HN -0.028 8.386 8.300 0.190 0.000 0.521 130 S N 3.618 119.350 115.700 0.054 0.000 3.864 130 S HA 0.000 4.581 4.470 0.066 -0.072 0.202 130 S C -1.186 173.434 174.600 0.032 0.000 1.402 130 S CA -0.129 58.096 58.200 0.041 0.000 1.072 130 S CB -1.960 61.243 63.200 0.005 0.000 1.383 130 S HN -0.278 7.925 8.310 -0.037 0.085 0.458 131 E N 1.775 122.014 120.200 0.064 0.000 2.218 131 E HA 0.255 4.623 4.350 0.029 0.000 0.263 131 E C -0.498 176.135 176.600 0.054 0.000 0.879 131 E CA -0.641 55.791 56.400 0.052 0.000 0.762 131 E CB 2.377 32.118 29.700 0.068 0.000 1.166 131 E HN -0.271 8.075 8.360 0.107 0.078 0.415 132 E N 5.104 125.324 120.200 0.034 0.000 2.072 132 E HA -0.283 4.084 4.350 0.029 0.000 0.191 132 E C 0.072 176.688 176.600 0.026 0.000 0.985 132 E CA 1.591 58.007 56.400 0.027 0.000 0.801 132 E CB 0.289 30.000 29.700 0.017 0.000 0.750 132 E HN 0.334 8.709 8.360 0.025 0.000 0.452 133 N N -1.574 117.141 118.700 0.026 0.000 2.571 133 N HA 0.092 4.845 4.740 0.022 0.000 0.273 133 N C -1.200 174.327 175.510 0.028 0.000 1.340 133 N CA -0.647 52.416 53.050 0.023 0.000 0.789 133 N CB 1.935 40.431 38.487 0.014 0.000 1.514 133 N HN -0.411 7.984 8.380 0.025 0.000 0.499 134 G N -2.505 106.311 108.800 0.026 0.000 2.634 134 G HA2 0.144 4.118 3.960 0.024 0.000 0.309 134 G HA3 0.144 4.129 3.960 0.042 0.000 0.309 134 G C -1.823 173.089 174.900 0.021 0.000 1.299 134 G CA 0.147 45.264 45.100 0.029 0.000 0.798 134 G HN 0.183 8.486 8.290 0.021 0.000 0.490 135 S N -0.921 114.792 115.700 0.022 0.000 2.705 135 S HA 0.421 4.899 4.470 0.013 0.000 0.280 135 S C -0.650 173.961 174.600 0.018 0.000 1.174 135 S CA -0.157 58.052 58.200 0.016 0.000 0.823 135 S CB 1.761 64.967 63.200 0.010 0.000 1.162 135 S HN 0.198 8.525 8.310 0.028 0.000 0.487 136 G N 0.148 108.956 108.800 0.013 0.000 2.547 136 G HA2 0.100 4.069 3.960 0.015 0.000 0.291 136 G HA3 0.100 4.069 3.960 0.014 0.000 0.291 136 G C -2.782 172.122 174.900 0.008 0.000 1.471 136 G CA -0.033 45.074 45.100 0.013 0.000 0.798 136 G HN 0.016 8.312 8.290 0.010 0.000 0.504 137 P HA 0.154 4.576 4.420 0.004 0.000 0.272 137 P C -0.852 176.450 177.300 0.003 0.000 1.240 137 P CA -0.631 62.472 63.100 0.004 0.000 0.791 137 P CB 0.778 32.480 31.700 0.004 0.000 0.978 138 S N 0.621 116.323 115.700 0.002 0.000 2.562 138 S HA 0.003 4.474 4.470 0.001 0.000 0.281 138 S C 0.956 175.557 174.600 0.001 0.000 1.333 138 S CA -0.137 58.064 58.200 0.001 0.000 1.052 138 S CB 0.408 63.608 63.200 0.001 0.000 0.884 138 S HN -0.103 8.209 8.310 0.002 0.000 0.506 139 S N 1.754 117.454 115.700 0.000 0.000 2.515 139 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 139 S C 0.711 175.311 174.600 -0.000 0.000 0.987 139 S CA 0.370 58.569 58.200 -0.000 0.000 0.936 139 S CB 0.219 63.419 63.200 -0.001 0.000 0.766 139 S HN 0.197 8.507 8.310 0.000 0.000 0.528 140 G N 0.000 108.800 108.800 -0.000 0.000 5.446 140 G HA2 0.000 nan 3.960 nan 0.000 0.244 140 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 140 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 140 G HN 0.000 8.238 8.290 0.000 0.052 0.925